methyl 7-oxooct-2-ynoate

C9H12O3 — CID 10352074

IUPACmethyl 7-oxooct-2-ynoate
SMILESCOC(=O)C#CCCCC(C)=O
InChIInChI=1S/C9H12O3/c1-8(10)6-4-3-5-7-9(11)12-2/h3-4,6H2,1-2H3
InChIKeyOFPWZYSSORHADJ-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.92
Rot. Bonds3

About methyl 7-oxooct-2-ynoate

methyl 7-oxooct-2-ynoate (PubChem CID 10352074) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is methyl 7-oxooct-2-ynoate.

Molecular Properties

Compound Namemethyl 7-oxooct-2-ynoate
PubChem CID10352074
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Namemethyl 7-oxooct-2-ynoate
SMILESCOC(=O)C#CCCCC(C)=O
InChIInChI=1S/C9H12O3/c1-8(10)6-4-3-5-7-9(11)12-2/h3-4,6H2,1-2H3
InChIKeyOFPWZYSSORHADJ-UHFFFAOYSA-N
XLogP0.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

dimethyl nona-2,7-diynedioate
CID 11858703
zinc methyl 6-iodohex-2-ynoate
CID 18347959
methyl octa-2,7-diynoate
CID 11412468
methyl undeca-2,10-diynoate
CID 125474899
methyl tetradec-13-en-2,8-diynoate
CID 10944315
9-oxodec-4-ynoic acid
CID 12893740
trideca-6,12-diyn-2-one
CID 14736662
methyl 7-oxo-8-pyridin-2-yloct-2-ynoate
CID 23243938
methyl 4-[4-(4-methoxy-4-oxobut-2-ynoxy)but-2-ynoxy]but-2-ynoate
CID 10967834
methyl hex-2-enoate;methyl oct-2-ynoate
CID 174923116
methyl 7-(4-methylphenyl)sulfonyloxyhept-2-ynoate
CID 122647666
methyl 5,5-dimethylhex-2-ynoate
CID 64534957

Frequently Asked Questions

What is the IUPAC name of methyl 7-oxooct-2-ynoate?
The IUPAC name of methyl 7-oxooct-2-ynoate (CID 10352074) is methyl 7-oxooct-2-ynoate.
What is the SMILES notation for methyl 7-oxooct-2-ynoate?
The canonical SMILES for methyl 7-oxooct-2-ynoate is COC(=O)C#CCCCC(C)=O.
What is the InChIKey of methyl 7-oxooct-2-ynoate?
The InChIKey is OFPWZYSSORHADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-8(10)6-4-3-5-7-9(11)12-2/h3-4,6H2,1-2H3.
What are the key properties of methyl 7-oxooct-2-ynoate?
methyl 7-oxooct-2-ynoate has a molecular weight of 168.19 g/mol, XLogP of 0.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-oxooct-2-ynoate is sourced from PubChem (CID 10352074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).